CID 302154

3-(chloromethyl)-5-phenyl-1,2,4-oxadiazole

Structural Information

Molecular Formula
C9H7ClN2O
SMILES
C1=CC=C(C=C1)C2=NC(=NO2)CCl
InChI
InChI=1S/C9H7ClN2O/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
VEIXFEJMHJPUBS-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-5-phenyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

307
Patents

194.02469 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.03197 137.1
[M+Na]+ 217.01391 152.7
[M+NH4]+ 212.05851 146.2
[M+K]+ 232.98785 147.1
[M-H]- 193.01741 141.5
[M+Na-2H]- 214.99936 146.2
[M]+ 194.02414 141.0
[M]- 194.02524 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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